CID 70457077

2-amino-5-chloro-3-methoxybenzonitrile

Structural Information

Molecular Formula
C8H7ClN2O
SMILES
COC1=CC(=CC(=C1N)C#N)Cl
InChI
InChI=1S/C8H7ClN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3
InChIKey
YRVJFPHUCOEKBZ-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

182.02469 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.031966 137.0
[M+Na]+ 205.013908 149.3
[M-H]- 181.017414 140.6
[M+NH4]+ 200.058513 155.9
[M+K]+ 220.987848 145.1
[M+H-H2O]+ 165.021950 126.2
[M+HCOO]- 227.022891 154.6
[M+CH3COO]- 241.038541 195.1
[M+Na-2H]- 202.999356 141.9
[M]+ 182.02414142 134.0
[M]- 182.02523858 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe